70631196
  -OEChem-05042400323D

 48 49  0     0  0  0  0  0  0999 V2000
    5.6677    0.8967   -0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    0.7820   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -1.0449    0.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9569   -1.2648   -0.8084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2165    0.0458    1.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668   -0.6792    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    0.3841   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4761   -0.1312   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019   -0.1410    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5357   -1.1767    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416    0.5918   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3678    1.5614   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.6878    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428   -0.0286    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    1.2511   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -0.9980    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -0.3524    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    0.3293   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3722    0.4876   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789   -0.0998   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    1.0613    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -0.3799   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394    0.7676    0.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649   -0.6737   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909   -0.0957    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4903   -0.4049    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009   -1.5457   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9708   -1.0303    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0806    0.7313   -1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1831    1.2689    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    0.1988   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407    0.7449    0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.4545    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -0.9931   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5355   -0.7640   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4189   -2.0554   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730   -1.5024    1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.5608   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -1.4892    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    2.0431   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417   -2.0010    0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -1.2209    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.1876   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933    1.7382    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4603   -0.8291   -2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9778    1.2251    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8231   -1.3539   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9093   -1.4638   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  4 48  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  3  0  0  0
 17 42  1  0  0  0  0
 18 25  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70631196

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
16
8
12
9
14
19
10
18
6
11
2
15
13
17
5
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
11 0.08
12 -0.15
13 -0.15
14 0.03
15 -0.15
16 -0.15
17 -0.18
18 -0.14
19 0.08
2 -0.23
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.71
26 0.63
3 -0.57
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.5
5 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 26 anion
6 11 12 13 14 15 16 rings
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0435BF1C00000003

> <PUBCHEM_MMFF94_ENERGY>
76.0471

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18273214205839925647
10674148 151 16630524042032174807
11315181 36 12107787402902436877
11408170 108 17775012229285109102
12089408 11 18060420239832412941
12741549 16 15554447388712045314
14202775 3 18411986866637830566
14251764 18 18335417963114786891
14251764 46 17822010908983563498
14344974 52 14779556716402965244
15247644 1 18408604768422450570
15419008 47 16370718254184120533
15510794 2 16988567901048059470
155225 1 8862937283229424230
15840311 113 16008756844808807390
16120349 18 18040999579374198788
16728433 110 18113898287128325148
21095086 128 18411698789889288119
21150785 3 18131351912572771958
21267235 1 18334013891082689924
21362267 2 14562813326457240518
21362267 20 18408884070636703658
21362267 313 8430057351401539468
21792961 116 17603866676973134008
22224240 67 8934999266175445356
232437 2 18413389831021577950
23581129 1 18409449184756236298
249057 3 17676490570964939238
3092352 35 18342457053683515078
335352 9 18259988185133458782
33684 2 18413108355860069058
3545911 37 17967531289741000553
4325135 7 18412825794346316517
5283156 175 16774082864971898772
57676310 188 18410569574674966167
67123 10 18202282507397938272
8209 1 17822009813297502004
9663363 56 14405185058765441131

> <PUBCHEM_SHAPE_MULTIPOLES>
505.72
38.16
1.16
0.88
42.93
0.11
-0.05
-9.89
-0.61
0.34
-0.03
-1.31
-0.06
-1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1058.179

> <PUBCHEM_SHAPE_VOLUME>
284.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$